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106-98-9 molecular structure
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but-1-ene

ChemBase ID: 92159
Molecular Formular: C4H8
Molecular Mass: 56.10632
Monoisotopic Mass: 56.06260026
SMILES and InChIs

SMILES:
C=CCC
Canonical SMILES:
CCC=C
InChI:
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3
InChIKey:
VXNZUUAINFGPBY-UHFFFAOYSA-N

Cite this record

CBID:92159 http://www.chembase.cn/molecule-92159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
but-1-ene
IUPAC Traditional name
1-butene
Synonyms
ethylethylene
1-butylene
α-butylene
but-1-ene
1-Butene
1-Butene
But-1-ene
1-丁烯
CAS Number
106-98-9
EC Number
203-449-2
MDL Number
MFCD00009383
Beilstein Number
1098262
PubChem SID
162078857
24851449
24857755
PubChem CID
7844
CHEBI ID
48362
CHEMBL
117210
Chemspider ID
7556
Unique Ingredient Identifier
LY001N554L
Wikipedia Title
1-Butene

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9380126  LogD (pH = 7.4) 1.9380126 
Log P 1.9380126  Molar Refractivity 20.2503 cm3
Polarizability 7.912242 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Colorless Gas expand Show data source
gas expand Show data source
Melting Point
-185 °C(lit.) expand Show data source
-185°C expand Show data source
Boiling Point
-6.3 °C(lit.) expand Show data source
-6.3 °C, 266.9 K, 20.7 °F expand Show data source
-6.3°C expand Show data source
Flash Point
-112 °F expand Show data source
-80 °C expand Show data source
-80°C expand Show data source
Auto Ignition Point
723 °F expand Show data source
Density
0.595 expand Show data source
2.37 g/dm3 expand Show data source
Vapor Pressure
1939 mmHg ( 21.1 °C) expand Show data source
Vapor Density
1.93 (vs air) expand Show data source
Storage Warning
Extremely Flammable expand Show data source
European Hazard Symbols
Highly flammable Highly flammable (F+) expand Show data source
UN Number
1012 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
2.1 expand Show data source
Risk Statements
12 expand Show data source
Safety Statements
9-16-33 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS04 expand Show data source
GHS Signal Word
Danger expand Show data source
Explode Limits
9.3 % expand Show data source
GHS Hazard statements
H220-H280 expand Show data source
GHS Precautionary statements
P210-P410 + P403 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1012 2.1 expand Show data source
Purity
≥99% expand Show data source
≥99.0% (GC) expand Show data source
Impurities
butadiene expand Show data source
isobutane expand Show data source
isobutylene expand Show data source
Linear Formula
CH2=CHCH2CH3 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 19061 external link
Other Notes
Sales restrictions may apply
Packaging
pressure tin with 250 mL (net ~145 g)
Sigma Aldrich - 295051 external link
Packaging
100, 400 g in Sure-Pac™
Recommended products
Brass hose adapter Z146811 or brass body mini gas regulator Z513539 is recommended.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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